2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile

• ChemBase ID: 578079
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C#N)cccc1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C23H33N5O2/c1-2-25-11-13-26(14-12-25)15-16-28-19-23(30-22(28)29)7-9-27(10-8-23)18-21-6-4-3-5-20(21)17-24/h3-6H,2,7-16,18-19H2,1H3
• InChIKey: XLTFTDBDWVFDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzonitrile
• Synonyms: 2-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.061324
• LogD (pH = 7.4): 0.24283083
• Log P: 1.6185462
• Molar Refractivity: 118.4066 cm^3
• Polarizability: 45.914726 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -2.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6